tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate

C22H31N3O3 — CID 121305369

IUPACtert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2cc(CC3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)28-21(26)24-11-9-17(10-12-24)13-19-14-23-25(16-19)15-18-5-7-20(27-4)8-6-18/h5-8,14,16-17H,9-13,15H2,1-4H3
InChIKeyPEZWMLQBZYOCED-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 121305369) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
PubChem CID121305369
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2cc(CC3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)28-21(26)24-11-9-17(10-12-24)13-19-14-23-25(16-19)15-18-5-7-20(27-4)8-6-18/h5-8,14,16-17H,9-13,15H2,1-4H3
InChIKeyPEZWMLQBZYOCED-UHFFFAOYSA-N
XLogP4.13
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 129011359
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CID 166066252
tert-butyl 4-[N'-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084559
tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 167894701
tert-butyl 4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 18352986
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
1-[4-[[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]piperidin-1-yl]ethanone
CID 145071423
tert-butyl 4-[[1-(4-methoxyphenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113250404
tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280448
tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 161346804
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71648299
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate (CID 121305369) is tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate is COc1ccc(Cn2cc(CC3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1.
What is the InChIKey of tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PEZWMLQBZYOCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)28-21(26)24-11-9-17(10-12-24)13-19-14-23-25(16-19)15-18-5-7-20(27-4)8-6-18/h5-8,14,16-17H,9-13,15H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121305369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).